(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one

C20H21N3O — CID 90061188

IUPAC(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1
InChIInChI=1S/C20H21N3O/c21-19-10-8-16(15-22-19)9-11-20(24)23-13-4-7-18(12-14-23)17-5-2-1-3-6-17/h1-3,5-11,15H,4,12-14H2,(H2,21,22)/b11-9+
InChIKeyVAYMAFBUGOMERT-PKNBQFBNSA-N
MW319.41 g/mol
LogP3.38
Rot. Bonds3

About (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one

(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one (PubChem CID 90061188) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
PubChem CID90061188
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
SMILESNc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1
InChIInChI=1S/C20H21N3O/c21-19-10-8-16(15-22-19)9-11-20(24)23-13-4-7-18(12-14-23)17-5-2-1-3-6-17/h1-3,5-11,15H,4,12-14H2,(H2,21,22)/b11-9+
InChIKeyVAYMAFBUGOMERT-PKNBQFBNSA-N
XLogP3.38
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one with MolForge

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Related Compounds

3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one
CID 123227594
2,2,2-trifluoro-N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]acetamide
CID 123445658
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]cyclopentanecarboxamide
CID 90061315
N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
CID 123159211
N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]-1H-imidazole-5-carboxamide
CID 90061178
2-methyl-N-[5-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazole-3-carboxamide
CID 90061177
4-methyl-7-[(E)-3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 73295371
4-acetyl-7-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 123344178
(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
CID 90225438
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
(E)-1-(4-aminopiperidin-1-yl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 92926170
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one (CID 90061188) is (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one is Nc1ccc(/C=C/C(=O)N2CCC=C(c3ccccc3)CC2)cn1.
What is the InChIKey of (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one?
The InChIKey is VAYMAFBUGOMERT-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H21N3O/c21-19-10-8-16(15-22-19)9-11-20(24)23-13-4-7-18(12-14-23)17-5-2-1-3-6-17/h1-3,5-11,15H,4,12-14H2,(H2,21,22)/b11-9+.
What are the key properties of (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one?
(E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one has a molecular weight of 319.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-amino-3-pyridinyl)-1-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90061188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).